Adsorption of ethanol and water on calcite: dependence on surface geometry and effect on surface behavior

Langmuir : the ACS Journal of Surfaces and Colloids
K S KellerS L S Stipp

Abstract

Molecular dynamics (MD) simulations were used to explore adsorption on calcite, from a 1:1 mixture of ethanol and water, on planar {10.4} and stepped, i.e. vicinal, surfaces. Varying the surface geometry resulted in different adsorption patterns, which would directly influence the ability of ethanol to control calcite crystal growth, dissolution, and adsorption/desorption of other ions and molecules. Ethanol forms a well-ordered adsorbed layer on planar faces and on larger terraces, such as between steps and defects, providing little chance for water, with its weaker attachment, to displace it. However, on surfaces with steps, adsorption affinity depends on the length of the terraces between the steps. Long terraces allow ethanol to form a well-ordered, hydrophobic layer, but when step density is high, ethanol adsorption is less ordered, allowing water to associate at and near the steps and even displacing pre-existing ethanol. Water adsorbed at steps forms mass transport pathways between the bulk solution and the solid surface. Our simulations confirm the growth inhibiting properties of ethanol, also explaining how certain crystal faces are more stabilized because of their surface geometry. The -O(H) functional group on ethano...Continue Reading

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Citations

May 6, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Carlos Rodriguez-NavarroEncarnacion Ruiz-Agudo
Feb 27, 2018·Physical Chemistry Chemical Physics : PCCP·A BudiM P Andersson
May 1, 2020·Environmental Science and Pollution Research International·Nan ZhaoHao Ling
Nov 13, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·A SilvestriP Raiteri
Jun 20, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Mohammad Hasan BadizadMohammad Hossein Ghazanfari

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